LAMMPS (8 Feb 2023)
Processor partition = 1
  using 1 OpenMP thread(s) per MPI task
# Example for an alchemical transformation simulation of pure copper into an aluminium bronze

# set up different names for two partitions
variable name world pure alloy

# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 1 by 2 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.000 seconds
displace_atoms all random 0.3 0.3 0.3 57845645
Displacing atoms ...
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al
Reading eam/alloy potential file AlCu.eam.alloy with DATE: 2008-10-01

# replace 5% of copper with aluminium on the second partition only
if "${name} == alloy" then    "set type 1 type/fraction 2 0.05 6745234"
set type 1 type/fraction 2 0.05 6745234
Setting atom values ...
  37 settings made for type/fraction

# define ramp variable to combine the two different partitions
if "${name} == pure" then                "variable ramp equal ramp(1.0,0.0)"    else                                         "variable ramp equal ramp(0.0,1.0)"
variable ramp equal ramp(0.0,1.0)

velocity all create 5000.0 6567345
fix 1 all nvt temp 2500.0 500.0 0.002
fix 2 all alchemy v_ramp

compute pressure all pressure/alchemy 2

# only need to output a dump file from one partition
#if "${name} == alloy" then #    "dump 1 all custom 100 ${name}.lammpstrj id type element x y z" #    "dump_modify 1 element Cu Al"

thermo_style custom step temp press etotal density pe ke f_2 f_2[3]
thermo_modify colname f_2 lambda colname f_2[3] EPot_mixed
thermo_modify press pressure

thermo 100
run 10000 post no
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.474 | 3.474 | 3.474 Mbytes
   Step          Temp          Press          TotEng        Density         PotEng         KinEng         lambda       EPot_mixed  
         0   5000           2135632.8      11134.401      7.8067107      10576.643      557.75753      0              10353.88     
       100   2502.4638      98461.445     -2410.2394      7.8067107     -2689.393       279.1536       0.01          -2673.3837    
       200   2471.2133      111478.55     -2390.1144      7.8067107     -2665.7819      275.66756      0.02          -2650.057     
       300   2442.869       109429.75     -2398.101       7.8067107     -2670.6067      272.50571      0.03          -2654.7075    
       400   2420.4514      97114.07      -2425.2882      7.8067107     -2695.2932      270.005        0.04          -2675.755     
       500   2403.3496      98285.746     -2421.1707      7.8067107     -2689.268       268.09727      0.05          -2673.6895    
       600   2388.6644      101125.13     -2418.9873      7.8067107     -2685.4464      266.45911      0.06          -2668.238     
       700   2372.4091      96916.491     -2428.7444      7.8067107     -2693.3902      264.64581      0.07          -2675.3394    
       800   2356.5786      101050.97     -2423.8648      7.8067107     -2686.7446      262.87989      0.08          -2669.6797    
       900   2337.3256      95290.542     -2439.2282      7.8067107     -2699.9604      260.73219      0.09          -2681.0381    
      1000   2314.6552      90348.199     -2452.6965      7.8067107     -2710.8998      258.20327      0.1           -2693.7969    
      1100   2288.9862      87089.44      -2457.7481      7.8067107     -2713.088       255.33986      0.11          -2696.9199    
      1200   2263.1553      89628.642     -2462.9772      7.8067107     -2715.4356      252.45838      0.12          -2698.4983    
      1300   2238.1696      92771.824     -2453.8691      7.8067107     -2703.5403      249.67118      0.13          -2687.6406    
      1400   2209.3333      83029.221     -2477.2462      7.8067107     -2723.7006      246.45446      0.14          -2706.638     
      1500   2181.9468      83386         -2476.3027      7.8067107     -2719.7022      243.39945      0.15          -2704.0915    
      1600   2156.3929      81801.467     -2483.9294      7.8067107     -2724.4783      240.54887      0.16          -2708.3304    
      1700   2133.221       84933.294     -2477.0832      7.8067107     -2715.0473      237.96401      0.17          -2700.142     
      1800   2110.4496      76700.779     -2495.3147      7.8067107     -2730.7386      235.42383      0.18          -2714.6978    
      1900   2091.8774      82568.985     -2488.7082      7.8067107     -2722.0603      233.35207      0.19          -2706.5643    
      2000   2074.8972      79024.983     -2496.7194      7.8067107     -2728.1773      231.45791      0.2           -2710.7       
      2100   2059.7023      72408.502     -2511.6849      7.8067107     -2741.4478      229.76289      0.21          -2725.1617    
      2200   2046.5649      81172.694     -2496.9796      7.8067107     -2725.277       228.2974       0.22          -2708.4618    
      2300   2033.9024      78029.129     -2500.8329      7.8067107     -2727.7178      226.88488      0.23          -2712.5894    
      2400   2022.0535      79691.571     -2499.8173      7.8067107     -2725.3804      225.56311      0.24          -2709.4434    
      2500   2008.7841      75015.359     -2512.1238      7.8067107     -2736.2067      224.08289      0.25          -2719.4159    
      2600   1995.175       74845.99      -2512.2807      7.8067107     -2734.8455      222.56477      0.26          -2718.1619    
      2700   1979.2542      76756.042     -2512.5095      7.8067107     -2733.2983      220.78879      0.27          -2716.0963    
      2800   1961.2518      70627.84      -2527.3853      7.8067107     -2746.1659      218.78059      0.28          -2730.7999    
      2900   1942.4706      70852.114     -2530.3101      7.8067107     -2746.9956      216.68552      0.29          -2731.5024    
      3000   1922.0973      75867.616     -2518.2668      7.8067107     -2732.6796      214.41284      0.3           -2718.4146    
      3100   1898.9538      68984.855     -2540.7552      7.8067107     -2752.5863      211.83116      0.31          -2738.0966    
      3200   1874.9107      73304.621     -2533.0578      7.8067107     -2742.2069      209.14911      0.32          -2727.1933    
      3300   1848.9824      69447.29      -2538.6006      7.8067107     -2744.8574      206.25677      0.33          -2730.768     
      3400   1821.4108      64973.868     -2552.8877      7.8067107     -2756.0688      203.18111      0.34          -2741.4173    
      3500   1795.4926      64688.566     -2555.5739      7.8067107     -2755.8638      200.2899       0.35          -2740.986     
      3600   1769.4009      56451.766     -2573.338       7.8067107     -2770.7174      197.37934      0.36          -2756.4626    
      3700   1745.5646      68268.147     -2554.1634      7.8067107     -2748.8838      194.72036      0.37          -2735.8618    
      3800   1721.4956      64187.24      -2566.0526      7.8067107     -2758.088       192.03542      0.38          -2742.67      
      3900   1699.517       61697.296     -2573.7098      7.8067107     -2763.2935      189.58368      0.39          -2748.648     
      4000   1680.2819      58960.336     -2579.7058      7.8067107     -2767.1438      187.43798      0.4           -2753.7317    
      4100   1662.2079      49607.708     -2596.9862      7.8067107     -2782.408       185.42179      0.41          -2769.1633    
      4200   1645.509       59615.376     -2582.865       7.8067107     -2766.424       183.55901      0.42          -2753.41      
      4300   1628.9336      57213.496     -2589.5734      7.8067107     -2771.2834      181.71         0.43          -2758.0401    
      4400   1614.2369      57319.854     -2586.3446      7.8067107     -2766.4151      180.07055      0.44          -2754.0451    
      4500   1598.6946      51130.713     -2601.8813      7.8067107     -2780.2181      178.33679      0.45          -2767.0321    
      4600   1583.2816      51209.179     -2603.9706      7.8067107     -2780.5881      176.61745      0.46          -2767.2662    
      4700   1567.3743      51391.73      -2607.2614      7.8067107     -2782.1044      174.84296      0.47          -2768.7565    
      4800   1550.9245      48164.466     -2614.2775      7.8067107     -2787.2854      173.00797      0.48          -2773.7243    
      4900   1532.697       47270.397     -2618.365       7.8067107     -2789.3397      170.97466      0.49          -2777.023     
      5000   1513.7604      46127.507     -2621.8979      7.8067107     -2790.7601      168.86225      0.5           -2777.2298    
      5100   1494.431       45092.69      -2625.438       7.8067107     -2792.144       166.70602      0.51          -2779.7181    
      5200   1472.5263      41485.775     -2633.6681      7.8067107     -2797.9306      164.26252      0.52          -2785.5483    
      5300   1450.7978      39849.775     -2638.7965      7.8067107     -2800.6352      161.83868      0.53          -2788.9493    
      5400   1428.063       39330.898     -2642.8749      7.8067107     -2802.1774      159.30258      0.54          -2790.3996    
      5500   1404.4139      35674.647     -2652.8811      7.8067107     -2809.5456      156.66449      0.55          -2797.922     
      5600   1380.8619      33960.907     -2659.5731      7.8067107     -2813.6103      154.03722      0.56          -2801.8887    
      5700   1357.9957      39122.559     -2650.1374      7.8067107     -2801.6239      151.48646      0.57          -2790.3487    
      5800   1334.8385      34996.372     -2660.8794      7.8067107     -2809.7826      148.90324      0.58          -2798.8306    
      5900   1312.6203      30380.598     -2669.3511      7.8067107     -2815.7758      146.42476      0.59          -2804.9873    
      6000   1290.7337      26910.214     -2681.9175      7.8067107     -2825.9008      143.98328      0.6           -2814.8623    
      6100   1269.6552      34273.343     -2670.9025      7.8067107     -2812.5345      141.63195      0.61          -2801.9949    
      6200   1249.4502      29640.216     -2678.1477      7.8067107     -2817.5258      139.37805      0.62          -2807.555     
      6300   1229.8377      25302.881     -2688.545       7.8067107     -2825.7352      137.19025      0.63          -2815.3412    
      6400   1211.0142      23978.218     -2694.5096      7.8067107     -2829.6         135.09045      0.64          -2820.0498    
      6500   1192.3094      25315.547     -2693.4635      7.8067107     -2826.4674      133.0039       0.65          -2817.3114    
      6600   1174.741       22676.36      -2697.5642      7.8067107     -2828.6083      131.04413      0.66          -2819.6239    
      6700   1117.0829      22497.41      -2705.1682      7.8067107     -2829.7804      124.61228      0.67          -2821.3556    
      6800   1125.4062      18193.925     -2713.8679      7.8067107     -2839.4086      125.54075      0.68          -2830.2267    
      6900   1142.0728      19451.295     -2711.5199      7.8067107     -2838.9199      127.39994      0.69          -2830.1189    
      7000   1148.9469      16757.031     -2713.1595      7.8067107     -2841.3263      128.16676      0.7           -2832.475     
      7100   1044.2332      11734.429     -2733.5965      7.8067107     -2850.0822      116.48578      0.71          -2841.8886    
      7200   1052.3967      15187.579     -2724.5284      7.8067107     -2841.9248      117.39644      0.72          -2834.2885    
      7300   1045.9123      13697.721     -2730.1401      7.8067107     -2846.8132      116.67309      0.73          -2838.9073    
      7400   1082.9806      13330.213     -2726.8679      7.8067107     -2847.676       120.80812      0.74          -2840.2979    
      7500   980.30736      7070.7227     -2746.9678      7.8067107     -2856.3226      109.35476      0.75          -2848.8706    
      7600   982.86602      7694.074      -2745.5399      7.8067107     -2855.1801      109.64018      0.76          -2848.0154    
      7700   958.27863      2336.6244     -2758.806       7.8067107     -2865.7035      106.89742      0.77          -2858.6468    
      7800   991.25495      564.58952     -2758.6032      7.8067107     -2869.1791      110.57598      0.78          -2862.4362    
      7900   901.65217      3569.7496     -2763.0681      7.8067107     -2863.6488      100.58066      0.79          -2857.2329    
      8000   871.00782     -883.03123     -2773.2412      7.8067107     -2870.4035      97.162233      0.8           -2864.1778    
      8100   873.73598     -977.71992     -2772.9758      7.8067107     -2870.4424      97.466563      0.81          -2864.7239    
      8200   859.27838      2535.4088     -2769.5501      7.8067107     -2865.4039      95.853797      0.82          -2859.9007    
      8300   874.88664     -6039.909      -2781.7213      7.8067107     -2879.3163      97.594921      0.83          -2873.9613    
      8400   810.33098     -5386.015      -2787.6011      7.8067107     -2877.9947      90.393641      0.84          -2872.8494    
      8500   812.50682     -6372.4363     -2789.0713      7.8067107     -2879.7077      90.636359      0.85          -2874.8424    
      8600   792.27145     -11610.225     -2798.2095      7.8067107     -2886.5886      88.379073      0.86          -2882.1413    
      8700   737.92522     -10178.597     -2803.4114      7.8067107     -2885.7281      82.316669      0.87          -2881.6683    
      8800   744.31065     -12026.268     -2806.8078      7.8067107     -2889.8367      83.028973      0.88          -2886.1335    
      8900   709.31385     -17472.954     -2818.1084      7.8067107     -2897.2334      79.125027      0.89          -2893.7244    
      9000   704.20763     -17006.609     -2817.9144      7.8067107     -2896.4698      78.555422      0.9           -2893.2911    
      9100   697.72956     -20282.325     -2824.94        7.8067107     -2902.7728      77.832782      0.91          -2899.891     
      9200   696.15397     -20368.748     -2824.7243      7.8067107     -2902.3813      77.657023      0.92          -2899.7706    
      9300   627.98752     -21031.839     -2833.3613      7.8067107     -2903.4142      70.052953      0.93          -2901.0899    
      9400   603.4933      -20243.066     -2836.1082      7.8067107     -2903.4288      67.320586      0.94          -2901.4655    
      9500   599.69375     -23936.746     -2843.0066      7.8067107     -2909.9033      66.89674       0.95          -2908.2797    
      9600   587.42611     -26956.034     -2848.4377      7.8067107     -2913.966       65.528267      0.96          -2912.6742    
      9700   567.47718     -28321.949     -2852.1171      7.8067107     -2915.42        63.302933      0.97          -2914.4223    
      9800   524.81105     -31000.6       -2860.6103      7.8067107     -2919.1537      58.543462      0.98          -2918.4921    
      9900   507.60008     -32223.744     -2864.192       7.8067107     -2920.8155      56.623552      0.99          -2920.4741    
     10000   521.28866     -33930.476     -2866.3918      7.8067107     -2924.5423      58.150534      1             -2924.5423    
Loop time of 17.7277 on 2 procs for 10000 steps with 864 atoms


Total wall time: 0:00:17
